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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:19:45 UTC
Update Date2019-07-23 06:13:48 UTC
HMDB IDHMDB0033584
Secondary Accession Numbers
  • HMDB33584
Metabolite Identification
Common NameDiethyl tartrate
DescriptionDiethyl tartrate is found in alcoholic beverages. Diethyl tartrate is a flavouring ingredient. Diethyl tartrate is present in sherry, white wine and red wine.
Structure
Data?1563862428
Synonyms
ValueSource
(+)-Diethyl L-tartrateHMDB
(+)-Diethyl-L-tartrateHMDB
(+)-Tartaric acid diethyl esterHMDB
(-)-Diethyl-D-tartrateHMDB
Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, diethyl esterHMDB
Butanedioic acid, 2,3-dihydroxy- (R-(r*,r*)), diethyl esterHMDB
Butanedioic acid, 2,3-dihydroxy-, diethyl esterHMDB
Diethyl (+)-tartrateHMDB
Diethyl (2R,3R)-(+)-tartrateHMDB
Diethyl (2R,3R)-tartrateHMDB
Diethyl (R,R)(+)tartrateHMDB
Diethyl 1,2-dihydroxy-1, 2-ethanedicarboxylateHMDB
Diethyl 1,2-dihydroxy-1,2-ethanedicarboxylateHMDB
Diethyl 2,3-dihydroxybutanedioateHMDB
Diethyl 2,3-dihydroxysuccinateHMDB
Diethyl ester(R,R)-tartaric acidHMDB
Diethyl L-tartrateHMDB
Diethyl tartarateHMDB
Diethyl tartrateneHMDB
Diethyl-D-tartrateHMDB
Ethyl (+)-tartrateHMDB
Ethyl tartarateHMDB
Ethyl tartrateHMDB
FEMA 2378HMDB
L-(+)-(Diethyl tartrate)HMDB
L-(+)-Tartaric acid diethyl esterHMDB
Racem-dimethoxysuccinic acid, dimethylesterHMDB
Racemic-dimethoxysuccinic acid, dimethyl esterHMDB
Tartaric acid, diethyl esterHMDB
Tartaric acid, diethyl ester (8ci)HMDB
[-]-Tartaric acid diethyl esterHMDB
Chemical FormulaC8H14O6
Average Molecular Weight206.1932
Monoisotopic Molecular Weight206.07903818
IUPAC Name1,4-diethyl 2,3-dihydroxybutanedioate
Traditional Namediethyl tartrate
CAS Registry Number87-91-2
SMILES
CCOC(=O)C(O)C(O)C(=O)OCC
InChI Identifier
InChI=1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3
InChI KeyYSAVZVORKRDODB-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassBeta hydroxy acids and derivatives
Direct ParentBeta hydroxy acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Monosaccharide
  • Fatty acyl
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organooxygen compound
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point17 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.29Not Available
Predicted Properties
PropertyValueSource
Water Solubility150 g/LALOGPS
logP-0.57ALOGPS
logP-0.82ChemAxon
logS-0.14ALOGPS
pKa (Strongest Acidic)11.19ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.25 m³·mol⁻¹ChemAxon
Polarizability19.83 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-9800000000-c8afa7679c1da8f6dcf4JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-004i-8091000000-3f2c3836910b38c720b3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1980000000-44b3da6b525cf2b98079JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pba-8910000000-fb9f5f6ae1131bbc957dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-9200000000-c7e8f2703213575e54a2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-5930000000-44a6e067f36cd3ecfab6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pba-9700000000-d7dccccaf18e1c2b0b1dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9100000000-31a128b3a14622adebf2JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Sweat
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SweatDetected but not Quantified Adult BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011660
KNApSAcK IDNot Available
Chemspider ID13871489
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiethyl tartrate
METLIN IDNot Available
PubChem Compound62333
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .